material

MgCu2O3

ID:

mp-27226

DOI:

10.17188/1201425


Tags: High pressure experimental phase Magnesium dicopper oxide

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.598 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.059 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.33 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MgO + CuO
Band Gap
0.102 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSe (mp-1943) <1 0 1> <0 0 1> 0.008 275.8
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.021 147.3
GaN (mp-804) <1 1 1> <1 1 1> 0.023 152.4
Ge (mp-32) <1 1 1> <0 0 1> 0.023 289.0
AlN (mp-661) <0 0 1> <0 1 0> 0.024 152.9
Mg (mp-153) <1 1 1> <1 1 1> 0.024 152.4
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.025 152.9
InSb (mp-20012) <1 1 1> <0 1 0> 0.026 152.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.027 118.2
Ni (mp-23) <1 1 1> <0 1 0> 0.029 214.0
CdTe (mp-406) <1 1 1> <0 1 0> 0.029 152.9
AlN (mp-661) <1 0 1> <0 1 0> 0.030 214.0
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.030 152.9
Al (mp-134) <1 0 0> <0 0 1> 0.031 65.7
Ga2O3 (mp-886) <1 1 -1> <0 1 0> 0.034 244.6
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.034 214.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.035 289.0
YVO4 (mp-19133) <1 1 1> <0 1 1> 0.040 166.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.043 118.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.048 223.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.051 289.0
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.053 214.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.053 268.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.053 98.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.055 196.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.058 341.5
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.058 197.0
C (mp-66) <1 0 0> <1 0 1> 0.058 202.9
WS2 (mp-224) <1 0 0> <0 1 0> 0.062 91.7
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.064 203.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.065 65.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.067 341.5
NaCl (mp-22862) <1 0 0> <1 0 1> 0.071 162.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.076 105.1
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.078 275.2
C (mp-48) <0 0 1> <0 1 0> 0.078 152.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.078 341.5
InP (mp-20351) <1 1 0> <0 0 1> 0.084 302.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.086 302.1
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.086 166.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.087 65.7
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.088 275.2
C (mp-48) <1 1 0> <1 0 1> 0.089 202.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.090 254.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.090 196.3
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.095 203.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.097 262.7
BN (mp-984) <0 0 1> <0 0 1> 0.097 144.5
Al (mp-134) <1 1 1> <1 1 1> 0.099 254.1
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.100 162.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
286 68 62 0 0 0
68 146 47 0 0 0
62 47 117 0 0 0
0 0 0 31 0 0
0 0 0 0 51 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.4 -1.6 0 0 0
-1.4 8.3 -2.5 0 0 0
-1.6 -2.5 10.4 0 0 0
0 0 0 32.2 0 0
0 0 0 0 19.6 0
0 0 0 0 0 13.2
Shear Modulus GV
56 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li4Y3MnO8 (mp-771863) 0.5804 0.054 4
Li5Cu3(SbO5)2 (mp-756553) 0.6000 0.048 4
Li5Ti2Cu5O12 (mp-770793) 0.6111 0.098 4
Li5Fe2Cu3O10 (mp-771522) 0.5814 0.069 4
Li5Fe2Cu5O12 (mp-771538) 0.6162 0.091 4
Mg7Cu17O24 (mp-758051) 0.1862 0.063 3
Mg4Cu11O15 (mp-758194) 0.1880 0.072 3
Mg2Cu5O7 (mp-757254) 0.1562 0.069 3
LiGdO2 (mp-754204) 0.5809 0.040 3
Mg4Cu11O15 (mp-776258) 0.2172 0.071 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Mg_pv Cu_pv
Final Energy/Atom
-5.3485 eV
Corrected Energy
-68.3953 eV
-68.3953 eV = -64.1816 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 4202
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium dicopper oxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)